Np mrd loader

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Record Information
Version1.0
Created at2023-10-31 04:34:11 UTC
Updated at2023-10-31 04:36:05 UTC
NP-MRD IDNP0332044
Secondary Accession NumbersNone
Natural Product Identification
Common NameMaytenoid G
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC43H47NO19
Average Mass881.8370 Da
Monoisotopic Mass881.27423 Da
IUPAC Name(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl benzoate
Traditional Name(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl benzoate
CAS Registry NumberNot Available
SMILES
[H][C@@]12[C@@H](OC(C)=O)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)C5=CC=CC=C5)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)C2=O)[C@]4(C)O)N=CC=C1
InChI Identifier
InChI=1S/C43H47NO19/c1-21(45)55-20-42-33(58-23(3)47)30(50)29-32(57-22(2)46)43(42)41(8,54)34(31(35(42)59-24(4)48)60-36(51)26-13-10-9-11-14-26)61-38(53)39(6,62-25(5)49)17-16-28-27(15-12-18-44-28)37(52)56-19-40(29,7)63-43/h9-15,18,29,31-35,54H,16-17,19-20H2,1-8H3/t29-,31+,32-,33-,34+,35+,39-,40?,41+,42-,43+/m1/s1
InChI KeyVROQDEKBPGJHHI-UIOIRWLUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)Kl14jiNot AvailableNot Available2023-10-31View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)Kl14jiNot AvailableNot Available2023-10-31View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)Kl14jiNot AvailableNot Available2023-10-31View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)Kl14jiNot AvailableNot Available2023-10-31View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Kl14jiNot AvailableNot Available2023-10-31View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Kl14jiNot AvailableNot Available2023-10-31View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.33ChemAxon
pKa (Strongest Acidic)12.73ChemAxon
pKa (Strongest Basic)2.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area269.82 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity204.48 m³·mol⁻¹ChemAxon
Polarizability85.52 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available